Details of the Drug

General Information of Drug (ID: DMD9FZW)

Drug Name

4-butylphenylboronic acid

Synonyms

4-Butylphenylboronic acid; 145240-28-4; (4-butylphenyl)boronic Acid; 4-n-Butylphenylboronic acid; 4-Butylphenylboronicacid; 4-Butylbenzeneboronic Acid; 4-N-BUTYLBENZENEBORONIC ACID; (4-Butylphenyl)Boranediol; CHEMBL555064; Boronic acid, (4-butylphenyl)-; MFCD02093926; AK-47631; 4-n-Butylphenylboronic acid, 95%; Boronic acid, B-(4-butylphenyl)-; PubChem18523; ACMC-209cue; AC1N2RDA; 4-Butylphenylboranic acid; 4-n-Butylphenylboronicacid; 4-butylphenyl boronic acid; 4-butyl-phenylboronic acid; AC1Q2VE3; 4-butyl phenyl boronic acid

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

178.04

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

4

Hydrogen Bond Donor Count

2

Hydrogen Bond Acceptor Count

2

Chemical Identifiers

Formula: C10H15BO2
IUPAC Name: (4-butylphenyl)boronic acid
Canonical SMILES: B(C1=CC=C(C=C1)CCCC)(O)O
InChI: InChI=1S/C10H15BO2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5-8,12-13H,2-4H2,1H3
InChIKey: UGZUUTHZEATQAM-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 4100860
CAS Number: 145240-28-4
TTD ID: D05NFU

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Carbonic anhydrase (CA)	TTUNARX	NOUNIPROTAC	Inhibitor	[1]
Carbonic anhydrase I (CA-I)	TTHQPL7	CAH1_HUMAN	Inhibitor	[1]
Carbonic anhydrase II (CA-II)	TTANPDJ	CAH2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Carbonic anhydrase I (CA-I)	DTT	CA1	5.23E-14	-0.11	-0.41
Carbonic anhydrase II (CA-II)	DTT	CA2	7.95E-08	0.52	0.33

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Carbonic anhydrase inhibitors. Inhibition of the fungal beta-carbonic anhydrases from Candida albicans and Cryptococcus neoformans with boronic acids. Bioorg Med Chem Lett. 2009 May 15;19(10):2642-5.